First-principles calculations on electronic structure of PbTe

The density of state (DOS) and electronic band structure of lead telluride (PbTe) have been calculated using with the full-potential linearized augmented plane-wave (FP-LAPW) + local orbital (lo) method based on the density functional theory (DFT), which is implemented in WIEN2k code. It is found that the calculated band-gap with the SOI is reduced as compared with the result without the SOI. The conduction bands near the Fermi level are much affected by the SOI. The conduction and valence band are largely contributed by the orbitals of Pb 6p and Te 5p, respectively. The equilibrium volume and the bulk modulus are also investigated.